Information card for entry 4500430

Structure parameters

• Common name: 1-Acetamido-4-methylbenzene
• Formula: C9 H11 N O
• Calculated formula: C9 H11 N O
• SMILES: O=C(Nc1ccc(cc1)C)C
• Title of publication: Transferability of Multipole Charge Density Parameters for Supramolecular Synthons: A New Tool for Quantitative Crystal Engineering
• Authors of publication: Hathwar, Venkatesha R.; Thakur, Tejender S.; Row, Tayur N. Guru; Desiraju, Gautam R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 616
• a: 11.662 ± 0.001 Å
• b: 9.4694 ± 0.0008 Å
• c: 7.3997 ± 0.0006 Å
• α: 90°
• β: 106.559 ± 0.007°
• γ: 90°
• Cell volume: 783.27 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No